5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)thiophene-2-carboxylic acid

C13H15NO4S — CID 55235294

IUPAC5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2C3CCC2CC(O)C3)s1
InChIInChI=1S/C13H15NO4S/c15-9-5-7-1-2-8(6-9)14(7)12(16)10-3-4-11(19-10)13(17)18/h3-4,7-9,15H,1-2,5-6H2,(H,17,18)
InChIKeyWDWHTQIBUIRHIE-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.57
Rot. Bonds2

About 5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)thiophene-2-carboxylic acid

5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)thiophene-2-carboxylic acid (PubChem CID 55235294) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)thiophene-2-carboxylic acid
PubChem CID55235294
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2C3CCC2CC(O)C3)s1
InChIInChI=1S/C13H15NO4S/c15-9-5-7-1-2-8(6-9)14(7)12(16)10-3-4-11(19-10)13(17)18/h3-4,7-9,15H,1-2,5-6H2,(H,17,18)
InChIKeyWDWHTQIBUIRHIE-UHFFFAOYSA-N
XLogP1.57
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)thiophene-2-carboxylic acid (CID 55235294) is 5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)thiophene-2-carboxylic acid is O=C(O)c1ccc(C(=O)N2C3CCC2CC(O)C3)s1.
What is the InChIKey of 5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)thiophene-2-carboxylic acid?
The InChIKey is WDWHTQIBUIRHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c15-9-5-7-1-2-8(6-9)14(7)12(16)10-3-4-11(19-10)13(17)18/h3-4,7-9,15H,1-2,5-6H2,(H,17,18).
What are the key properties of 5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)thiophene-2-carboxylic acid?
5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)thiophene-2-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 55235294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).